SS

SK Schnell

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20 records found

Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics

Assessing the coupled heat and mass transport of hydrogen through a palladium membrane

Kirkwood-Buff integrals for finite volumes

Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures

Calculating thermodynamic properties from fluctuations at small scales

Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method

Thermal conductivity in zeolites studied by non-equilibrium molecular dynamics simulations
Journal article - SK Schnell, T.J.H. Vlugt

How to apply the Kirkwood¿Buff theory to individual species in salt solutions

Assessing the coupled heat and mass transport of hydrogen through a palladium membrane

Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method
Journal article - S.P. Balaji, SK Schnell, T.J.H. Vlugt

Adsorption of argon on MFI nanosheets : experiments and simulations

Evaluating adsorbed-phase activity coefficient models using a 2D-lattice model

External surface adsorption on silicalite-1 zeolite studied by molecular simulation

Bridging scales with thermodynamics: from nano to macro

External surface adsorption on silicalite-1 zeolite studied by molecular simulation

Thermodynamics of a small system in a µT reservoir

Direct calculation of the thermodynamic correction factor, Gamma, from molecular dynamics simulations

Nanoporous materials can tune the critical point of a pure substance

Non-equilibrium thermodynamics for the description of transport of heat and mass across a zeolite membrane